| SpectraBase Compound ID | q4e3Pg2ALD |
|---|---|
| InChI | InChI=1S/C20H29BrO4/c1-16(2)15-25-20(23)18-12-8-7-11-17(18)19(22)24-14-10-6-4-3-5-9-13-21/h7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3 |
| InChIKey | TWQRUGRSPOYCMV-UHFFFAOYSA-N |
| Mol Weight | 413.35 g/mol |
| Molecular Formula | C20H29BrO4 |
| Exact Mass | 412.124922 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DIZRzpVOvDu |
|---|---|
| Name | Phthalic acid, 8-bromoctyl isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.124922410 u |
| Formula | C20H29BrO4 |
| InChI | InChI=1S/C20H29BrO4/c1-16(2)15-25-20(23)18-12-8-7-11-17(18)19(22)24-14-10-6-4-3-5-9-13-21/h7-8,11-12,16H,3-6,9-10,13-15H2,1-2H3 |
| InChIKey | TWQRUGRSPOYCMV-UHFFFAOYSA-N |
| Molecular Weight | 413.352 g/mol |
| SMILES | C(C1=CC=CC=C1C(=O)OCCCCCCCCBr)(OCC(C)C)=O |